#------------------------------------------------------------------------------ #$Date: 2024-08-02 04:53:16 +0300 (Fri, 02 Aug 2024) $ #$Revision: 293633 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023232.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023232 loop_ _publ_author_name 'Loukopoulos, Edward' 'Papatriantafyllopoulou, Constantina' 'Moushi, Eleni' 'Kitos, Alexandros A.' 'Tasiopoulos, Anastasios J.' 'Perlepes, Spyros P.' 'Nastopoulos, Vassilios' _publ_section_title ; Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands ; _journal_coeditor_code AW5090 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 347 _journal_page_last 359 _journal_paper_doi 10.1107/S2052520624005948 _journal_volume 80 _journal_year 2024 _chemical_formula_moiety 'C36 H32 Cl2 Cu N8 O8, 2(C4 H8 O2)' _chemical_formula_sum 'C44 H48 Cl2 Cu N8 O12' _chemical_formula_weight 1015.34 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 83.078(5) _cell_angle_beta 82.032(4) _cell_angle_gamma 70.015(5) _cell_formula_units_Z 1 _cell_length_a 10.0363(5) _cell_length_b 10.1867(6) _cell_length_c 11.9902(6) _cell_measurement_reflns_used 3986 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.8990 _cell_measurement_theta_min 3.8780 _cell_volume 1137.37(11) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'PLATON v.270519 (Spek, 2009); MERCURY v.2020.3.0 (Macrae et al., 2020)' _computing_publication_material 'WINGX v.2018.3 (Farrugia, 2012); OLEX2 v.1.3.0 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015); SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4223 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova with Atlas CCD detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_unetI/netI 0.0448 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 9285 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.997 _diffrn_reflns_theta_min 2.845 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.670 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.703 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 527 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.664 _refine_diff_density_min -0.514 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 312 _refine_ls_number_reflns 4877 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0423 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.8435P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1070 _refine_ls_wR_factor_ref 0.1132 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4265 _reflns_number_total 4877 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5090sup1.cif _cod_data_source_block 11 _cod_database_code 2023232 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.900 _shelx_estimated_absorpt_t_max 0.936 _shelx_res_file ; 11.res created by SHELXL-2014/7 TITL EL79E in P-1 CELL 0.71073 10.0363 10.1867 11.9902 83.078 82.032 70.015 ZERR 1 0.0005 0.0006 0.0006 0.005 0.004 0.005 LATT 1 SFAC C H N O CL CU UNIT 44 48 8 12 2 1 MERG 2 FMAP 2 OMIT -2 54 SIZE 0.16 0.13 0.10 TEMP -173 ACTA LIST 4 MORE -3 PLAN 10 BOND $H HTAB L.S. 6 WGHT 0.050800 0.843500 FVAR 2.58332 CU 6 1.000000 0.500000 1.000000 10.50000 0.01726 0.01914 = 0.00949 -0.00302 0.00155 -0.00581 DFIX 0.86 0.01 N1A H1A N1B H1B N1A 3 0.607494 0.768652 0.923160 11.00000 0.01533 0.02516 = 0.01506 -0.00405 0.00164 -0.00921 H1A 2 0.521026 0.785288 0.913267 11.00000 -1.50000 C2A 1 0.698204 0.644946 0.957364 11.00000 0.02110 0.02081 = 0.01441 -0.00317 0.00190 -0.00967 AFIX 43 H2A 2 0.675528 0.560924 0.973260 11.00000 -1.20000 AFIX 0 N3A 3 0.824322 0.655441 0.966110 11.00000 0.01942 0.02181 = 0.01075 -0.00203 0.00175 -0.00896 C4A 1 0.811058 0.794221 0.936219 11.00000 0.01694 0.02106 = 0.01389 -0.00248 0.00099 -0.00833 AFIX 43 H4A 2 0.884734 0.833309 0.935043 11.00000 -1.20000 AFIX 0 C5A 1 0.676411 0.867005 0.908597 11.00000 0.01718 0.02267 = 0.01100 -0.00509 0.00353 -0.00871 C6A 1 0.608436 1.012870 0.867083 11.00000 0.01697 0.02163 = 0.01024 -0.00368 0.00488 -0.00565 C7A 1 0.476626 1.054848 0.824744 11.00000 0.02342 0.02564 = 0.01962 -0.00293 -0.00190 -0.00708 AFIX 43 H7A 2 0.430024 0.988265 0.822927 11.00000 -1.20000 AFIX 0 C8A 1 0.412842 1.192777 0.785258 11.00000 0.02236 0.03118 = 0.02177 -0.00202 -0.00331 -0.00158 AFIX 43 H8A 2 0.322527 1.220289 0.757104 11.00000 -1.20000 AFIX 0 C9A 1 0.479879 1.290889 0.786549 11.00000 0.02845 0.02148 = 0.01971 -0.00042 0.00583 -0.00074 AFIX 43 H9A 2 0.435946 1.385499 0.759464 11.00000 -1.20000 AFIX 0 C10A 1 0.611498 1.249808 0.827672 11.00000 0.02807 0.02284 = 0.02347 -0.00346 0.00583 -0.00993 AFIX 43 H10A 2 0.658268 1.316544 0.828192 11.00000 -1.20000 AFIX 0 C11A 1 0.675782 1.111873 0.868179 11.00000 0.01744 0.02569 = 0.01855 -0.00333 0.00344 -0.00771 AFIX 43 H11A 2 0.765831 1.084892 0.896700 11.00000 -1.20000 AFIX 0 N1B 3 0.987576 0.677174 1.297864 11.00000 0.02371 0.02501 = 0.01485 -0.00617 0.00171 -0.01326 H1B 2 1.016020 0.725898 1.336703 11.00000 -1.50000 N3B 3 0.984036 0.566097 1.152708 11.00000 0.01592 0.02038 = 0.01265 -0.00249 0.00094 -0.00533 C2B 1 1.032358 0.657470 1.188290 11.00000 0.02367 0.02544 = 0.01590 -0.00329 0.00261 -0.01225 AFIX 43 H2B 2 1.091045 0.703236 1.142455 11.00000 -1.20000 AFIX 0 C4B 1 0.904969 0.525001 1.244936 11.00000 0.01747 0.01867 = 0.01316 -0.00140 0.00045 -0.00734 AFIX 43 H4B 2 0.857323 0.458849 1.245082 11.00000 -1.20000 AFIX 0 C5B 1 0.905223 0.593453 1.336140 11.00000 0.01660 0.01631 = 0.01397 -0.00121 0.00016 -0.00521 C6B 1 0.828254 0.592616 1.449146 11.00000 0.01702 0.01869 = 0.01262 -0.00086 -0.00079 -0.00448 C7B 1 0.836090 0.674062 1.531307 11.00000 0.02395 0.02864 = 0.01776 -0.00777 0.00310 -0.01285 AFIX 43 H7B 2 0.896150 0.730111 1.515796 11.00000 -1.20000 AFIX 0 C8B 1 0.756658 0.674320 1.636296 11.00000 0.02891 0.03143 = 0.01667 -0.01051 0.00422 -0.01117 AFIX 43 H8B 2 0.763754 0.729572 1.692187 11.00000 -1.20000 AFIX 0 C9B 1 0.667801 0.594732 1.659419 11.00000 0.02740 0.03287 = 0.01357 -0.00335 0.00638 -0.01044 AFIX 43 H9B 2 0.612240 0.596495 1.730488 11.00000 -1.20000 AFIX 0 C10B 1 0.660007 0.512262 1.578512 11.00000 0.04208 0.03915 = 0.02173 -0.00463 0.00665 -0.02702 AFIX 43 H10B 2 0.600081 0.456110 1.594578 11.00000 -1.20000 AFIX 0 C11B 1 0.739289 0.511278 1.474145 11.00000 0.04222 0.03480 = 0.01830 -0.00816 0.00585 -0.02536 AFIX 43 H11B 2 0.732970 0.454596 1.419044 11.00000 -1.20000 AFIX 0 CL 5 0.727294 0.290220 1.133026 11.00000 0.03542 0.03130 = 0.01495 -0.00082 -0.00066 -0.02371 O1 4 0.845583 0.324988 1.069481 11.00000 0.02300 0.03186 = 0.02176 -0.00273 0.00603 -0.01234 O2 4 0.719984 0.314187 1.249392 11.00000 0.04033 0.03938 = 0.01524 -0.00460 0.00167 -0.02438 O3 4 0.744637 0.146619 1.123864 11.00000 0.12840 0.04099 = 0.02821 -0.00473 -0.00210 -0.05600 O4 4 0.598214 0.376763 1.087210 11.00000 0.03018 0.08320 = 0.03295 0.01067 -0.00893 -0.03526 C12 1 0.975312 -0.070112 0.679905 11.00000 0.03086 0.04661 = 0.02027 -0.00301 0.00098 -0.02027 AFIX 137 H12A 2 1.043068 -0.135746 0.628590 11.00000 -1.50000 H12B 2 0.917892 -0.118441 0.729860 11.00000 -1.50000 H12C 2 1.027639 -0.034596 0.725354 11.00000 -1.50000 AFIX 0 C13 1 0.879854 0.049390 0.612744 11.00000 0.02626 0.03529 = 0.01407 -0.00877 0.00727 -0.01711 C14 1 0.678702 0.116888 0.506086 11.00000 0.02811 0.02933 = 0.02869 -0.00577 -0.00070 -0.01196 AFIX 23 H14A 2 0.716510 0.192002 0.471451 11.00000 -1.20000 H14B 2 0.590845 0.159434 0.556126 11.00000 -1.20000 AFIX 0 C15 1 0.646478 0.044963 0.415619 11.00000 0.03059 0.04147 = 0.02648 -0.00194 -0.00340 -0.01753 AFIX 137 H15A 2 0.730996 0.013738 0.361070 11.00000 -1.50000 H15B 2 0.567216 0.110571 0.376798 11.00000 -1.50000 H15C 2 0.620256 -0.036215 0.450129 11.00000 -1.50000 AFIX 0 O5 4 0.889251 0.165669 0.595900 11.00000 0.03985 0.03786 = 0.02732 -0.00598 -0.00094 -0.02600 O6 4 0.783865 0.012002 0.570476 11.00000 0.03077 0.02985 = 0.02794 -0.00225 -0.00605 -0.01668 HKLF 4 REM EL79E in P-1 REM R1 = 0.0423 for 4265 Fo > 4sig(Fo) and 0.0496 for all 4877 data REM 312 parameters refined using 2 restraints END WGHT 0.0510 0.8564 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+2 HTAB N1A Cl_$1 HTAB N1A O3_$1 HTAB N1A O4_$1 HTAB C2A O4 EQIV $2 -x+2, -y+1, -z+2 HTAB C4A O1_$2 HTAB N1B O5_$2 HTAB C2B O1_$2 HTAB C4B O2 REM Highest difference peak 0.664, deepest hole -0.514, 1-sigma level 0.078 Q1 1 1.0029 1.0237 0.9544 11.00000 0.05 0.66 Q2 1 1.0197 0.5603 1.0628 11.00000 0.05 0.64 Q3 1 0.9069 0.5561 0.9575 11.00000 0.05 0.60 Q4 1 0.8244 0.1110 1.1163 11.00000 0.05 0.53 Q5 1 0.6494 0.3056 1.0871 11.00000 0.05 0.48 Q6 1 0.7894 0.2018 1.1389 11.00000 0.05 0.44 Q7 1 0.6461 0.9475 0.8928 11.00000 0.05 0.42 Q8 1 0.7089 0.1413 1.1309 11.00000 0.05 0.42 Q9 1 0.7108 0.2184 1.0802 11.00000 0.05 0.40 Q10 1 0.7787 0.3027 1.2068 11.00000 0.05 0.32 ; _shelx_res_checksum 66741 _shelx_hkl_file ; 0 0 -2 14406.4 327.708 5 0 0 -3 7351.29 201.523 5 0 0 -4 9178.06 256.797 5 0 0 5 80.4008 22.8973 4 0 0 -5 96.4853 25.5744 5 0 0 -6 162.936 37.4092 5 0 0 6 193.742 33.1207 4 0 0 7 4023.00 160.526 4 0 0 -7 4052.86 178.395 5 0 0 -8 1734.79 119.568 5 0 0 8 1911.32 112.854 4 0 0 9 2145.37 126.349 4 0 0 -9 2282.97 143.510 5 0 0 -10 70.3664 34.2709 5 0 0 10 37.9570 23.9526 4 0 0 11 713.349 75.7223 4 0 0 -11 470.576 73.7586 5 0 0 -12 778.115 97.9662 5 0 0 12 919.137 88.2515 4 0 0 -13 822.333 107.673 5 0 0 -14 1148.30 133.839 5 0 1 -14 1253.98 141.021 5 0 -1 13 2511.77 169.391 4 0 1 -13 2046.64 174.466 5 0 1 -12 1686.16 147.739 5 0 -1 12 1793.30 141.252 4 0 -1 11 5112.56 241.757 4 0 1 -11 4880.87 252.694 5 0 -1 10 584.104 74.8375 4 0 1 -10 473.648 72.3197 5 0 1 -9 157.845 38.0080 5 0 -1 9 141.246 38.4428 4 0 1 -8 3476.69 175.256 5 0 -1 8 3158.04 162.103 4 0 1 -7 3497.02 166.986 5 0 -1 7 3615.60 166.735 4 0 1 -6 10237.4 316.569 5 0 1 -5 874.369 66.4420 5 0 1 -4 2297.08 104.518 5 0 1 -3 10253.8 269.449 5 0 1 -2 9826.15 232.708 1 0 1 -2 10241.8 248.764 5 0 1 -1 3533.60 93.5320 1 0 -1 -2 39394.8 832.467 5 0 -1 -3 107173. 2211.14 5 0 1 4 154375. 3126.32 4 0 -1 -4 153463. 3175.63 5 0 1 5 10059.2 245.179 4 0 -1 -5 10076.1 287.160 5 0 1 6 2081.36 84.4587 4 0 -1 -6 1913.84 106.547 5 0 1 7 1193.16 66.7743 4 0 -1 -7 1307.01 91.1634 5 0 1 8 45.8543 14.9217 4 0 -1 -8 74.5464 28.8458 5 0 -1 -9 12519.7 405.917 5 0 1 9 12829.0 347.466 4 0 1 10 199.671 33.3897 4 0 -1 -10 185.578 42.9943 5 0 -1 -11 658.025 83.8668 5 0 1 11 596.606 58.1704 4 0 -1 -12 284.384 58.3675 5 0 -1 -13 192.185 48.2362 5 0 -1 -14 53.8603 38.1729 5 0 -1 -15 427.675 86.8761 5 0 2 -14 441.704 80.4620 5 0 -2 13 542.322 85.7952 4 0 2 -13 461.820 81.3563 5 0 -2 12 5990.17 295.495 4 0 2 -12 5623.45 292.201 5 0 -2 11 807.958 100.252 4 0 2 -11 930.441 105.258 5 0 -2 10 753.236 90.4801 4 0 2 -10 722.521 89.0857 5 0 -2 9 4.48432 27.0807 4 0 2 -9 37.6234 31.0256 5 0 2 -8 83.8111 35.1165 5 0 -2 8 39.0751 23.1549 4 0 2 -7 16686.2 481.211 5 0 2 -6 19.8438 22.5260 5 0 2 -6 49.5819 14.7291 1 0 2 -5 4111.25 166.573 5 0 2 -5 3950.08 141.339 1 0 2 -4 1463.11 70.9542 1 0 2 -4 1617.16 88.3113 5 0 2 -3 200.578 29.6136 5 0 2 -3 231.754 24.9778 1 0 2 -2 6614.90 192.992 3 0 -2 2 6623.67 180.604 1 0 2 -2 7033.09 182.383 1 0 -2 1 29506.2 603.538 2 0 2 -1 27884.1 639.599 3 0 2 0 26.0306 12.6255 3 0 -2 -1 14973.4 346.469 5 0 -2 -2 15115.1 355.488 5 0 -2 -3 29831.8 665.634 5 0 -2 -4 3466.13 129.819 5 0 -2 -5 26891.9 635.584 5 0 -2 -6 14642.7 400.520 5 0 2 7 4768.32 129.033 4 0 2 7 6147.51 221.490 5 0 -2 -7 5689.62 210.642 5 0 -2 -8 3082.75 155.706 5 0 2 8 2817.07 90.9403 4 0 2 9 11153.8 276.418 4 0 -2 -9 12440.5 384.784 5 0 -2 -10 1621.43 123.445 5 0 2 10 1436.69 65.9028 4 0 -2 -11 2182.90 153.244 5 0 2 11 1995.01 81.8028 4 0 -2 -12 3206.70 201.050 5 0 -2 -13 113.731 35.3970 5 0 -2 -14 326.326 70.1438 5 0 -2 -15 19.7685 28.7113 5 0 3 -14 104.805 42.0505 5 0 3 -13 84.0656 38.8978 5 0 -3 13 113.283 47.6697 4 0 -3 12 998.760 124.152 4 0 3 -12 1167.64 125.228 5 0 3 -11 290.763 61.4179 5 0 -3 11 258.077 66.4769 4 0 -3 10 2699.71 189.127 4 0 3 -10 3032.03 152.516 1 0 3 -10 2742.02 179.383 5 0 3 -9 8027.77 270.389 1 0 3 -9 7910.38 318.486 5 0 -3 9 8260.64 342.312 4 0 3 -8 5614.20 243.597 5 0 3 -8 5450.72 203.403 1 0 -3 8 5391.72 260.679 4 0 3 -7 73.2741 24.6462 5 0 3 -7 94.2255 22.0990 1 0 3 -6 1072.83 71.6479 1 0 3 -6 1216.53 93.0325 5 0 3 -5 678.721 52.6125 1 0 3 -4 589.841 57.7268 3 0 3 -4 571.438 45.7616 1 0 -3 3 7464.48 216.739 1 0 3 -3 7949.77 238.988 3 0 3 -2 22074.4 513.348 3 0 -3 2 20788.2 449.740 2 0 -3 2 21538.3 515.192 3 0 -3 2 21547.7 496.622 1 0 3 -1 2146.71 96.3488 3 0 3 0 12331.3 276.434 2 0 3 0 10529.0 296.904 3 0 3 1 1137.19 68.3558 3 0 -3 -2 662.749 48.1142 5 0 -3 -3 3125.85 122.725 5 0 3 4 11523.7 302.524 5 0 -3 -4 11913.8 297.435 5 0 -3 -4 9509.19 224.299 4 0 3 5 4453.10 172.640 5 0 -3 -5 4523.01 170.529 5 0 -3 -6 5669.78 206.873 5 0 -3 -7 1282.45 92.6341 5 0 3 7 1334.98 98.0292 5 0 -3 -8 2015.94 126.574 5 0 -3 -9 1077.46 101.517 5 0 -3 -10 6539.92 274.091 5 0 -3 -11 2557.66 167.634 5 0 -3 -12 9912.14 390.069 5 0 -3 -13 4118.11 242.191 5 0 -3 -14 1243.77 135.120 5 0 -3 -15 943.532 122.646 5 0 -4 14 956.485 138.968 4 0 -4 13 947.603 132.970 4 0 -4 12 5.02727 27.6788 4 0 -4 11 51.8337 38.2074 4 0 -4 10 2454.93 193.750 4 0 -4 9 8566.53 372.728 4 0 4 -9 8236.60 278.360 1 0 4 -8 1943.64 110.958 1 0 4 -7 4391.04 174.246 1 0 4 -6 6.29014 9.56674 1 0 4 -6-3.05166 19.6911 3 0 4 -5 11169.5 350.378 3 0 -4 4 1231.26 78.4830 1 0 4 -4 1338.05 92.8959 3 0 -4 4 1387.38 93.5951 5 0 -4 3 341.431 41.4110 5 0 4 -3 304.278 43.8647 3 0 -4 3 327.226 39.0286 1 0 -4 3 330.383 22.2650 2 0 -4 2 78.4573 23.1838 3 0 -4 2 37.2973 17.5848 1 0 4 -2 10.7925 15.5593 3 0 4 -1 6485.21 211.490 3 0 -4 1 6211.92 211.349 3 0 4 0 1267.28 79.6737 3 0 -4 0 1089.98 74.7556 3 0 4 0 1305.96 61.4068 2 0 4 1 1614.06 94.1287 3 0 -4 -2 1738.09 92.1005 5 0 -4 -3 2193.56 105.866 5 0 -4 -4 4780.89 140.853 4 0 -4 -4 4761.40 176.956 5 0 4 4 5402.01 197.119 5 0 -4 -5 5290.83 189.889 5 0 -4 -5 4444.14 117.757 4 0 -4 -5 4604.52 120.617 4 0 4 6 1492.99 101.383 5 0 -4 -6 1329.46 92.2208 5 0 -4 -7 9411.31 309.775 5 0 -4 -8 1299.07 102.147 5 0 -4 -9 1430.13 114.212 5 0 -4 -10 137.745 38.1457 5 0 -4 -11 893.316 98.6401 5 0 -4 -12 3138.43 199.202 5 0 -4 -13 1746.64 155.383 5 0 -4 -14 3219.16 222.907 5 0 -4 -15 934.224 127.558 5 0 5 -14 1070.21 146.705 3 0 -5 14 1021.79 149.438 4 0 -5 13 977.288 144.965 4 0 5 -13 1073.21 143.018 3 0 -5 12 79.5754 57.8284 4 0 5 -12 82.0060 45.2196 3 0 -5 11-27.1814 43.1161 4 0 5 -11 77.6006 46.0156 3 0 5 -10 68.3686 35.4876 3 0 -5 10 57.2922 42.7045 4 0 -5 9 3508.95 241.494 4 0 5 -9 4082.08 230.992 3 0 5 -8 7174.74 310.493 3 0 5 -7 4113.50 208.815 3 0 5 -6 5354.03 237.498 3 0 5 -5 419.990 56.7279 3 0 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25.4066 5 1 -10 -4 41.0236 21.9883 4 1 -10 -4 59.0220 30.3215 5 -1 10 4 6.05942 21.2543 2 1 -10 -3 575.968 81.1822 5 1 -10 -3 618.438 86.8537 4 -1 10 3 650.215 77.7233 2 1 -10 -2 482.133 76.9026 5 1 -10 -2 464.387 77.6305 4 -1 10 2 172.399 38.0824 2 1 -10 -1 368.359 64.8964 5 1 -10 -1 422.921 77.2277 4 1 -10 0 315.843 70.7825 4 1 -10 1 571.834 98.2187 4 1 -10 2 2093.21 165.436 1 -1 10 -2 2078.87 166.093 3 1 -10 2 2135.19 193.186 4 1 -10 3 1742.54 146.227 1 -1 10 -3 1914.82 156.043 3 1 -10 3 1833.77 187.224 4 1 -10 4-14.5448 27.9785 1 1 -10 4-5.62149 31.1238 4 -1 10 -4-2.76110 30.2499 3 1 -10 5 426.803 98.1179 4 -1 10 -5 254.252 65.0303 3 1 -10 6 668.246 120.275 4 -1 10 -6 603.334 90.4186 3 1 -9 -11 16.9354 21.0005 5 1 -9 -10 178.000 52.0212 5 1 -9 -9 402.600 72.7180 5 1 -9 -8 2045.81 163.827 5 1 -9 -7 317.526 62.7074 5 1 -9 -6 986.187 106.845 5 1 -9 -5-11.8134 20.7093 4 1 -9 -5 8.83412 22.5853 5 1 -9 -4 304.437 55.2077 4 1 -9 -4 307.527 59.6452 5 -1 9 3 88.5739 31.8506 2 1 -9 -3 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512.284 78.6470 3 -2 9 -3 867.456 96.9595 3 2 -9 3 722.627 113.148 4 2 -9 3 748.405 88.7417 1 -2 9 -4 906.330 97.9286 3 2 -9 4 880.497 94.6228 1 2 -9 4 1075.93 144.652 4 -2 9 -5 1543.40 133.109 3 2 -9 5 1771.86 191.980 4 -2 9 -6 281.689 59.0125 3 2 -9 6 380.448 94.5995 4 2 -9 7 587.811 117.791 4 2 -8 -11 853.272 115.229 5 2 -8 -10 404.676 79.8565 5 2 -8 -9 1952.56 164.815 5 2 -8 -8 402.029 70.7506 5 2 -8 -7 75.9206 31.6569 5 2 -8 -6 190.971 47.6706 5 2 -8 -5 470.789 73.2682 5 2 -8 -5 409.309 54.8263 4 2 -8 -4 333.344 54.0401 4 2 -8 -4 428.459 67.7626 5 2 -8 -3 364.564 63.2589 5 2 -8 -3 418.589 66.2164 4 2 -8 -2 2251.10 156.282 5 2 -8 -2 2475.18 168.024 4 2 -8 -1 845.121 102.146 4 2 -8 -1 825.839 90.9430 5 -2 8 0 127.530 27.1915 2 2 -8 0 123.514 44.6642 4 2 -8 1 3972.82 240.778 4 -2 8 -1 3791.36 135.722 2 -2 8 -2 252.933 50.1436 3 2 -8 2 228.678 69.5709 4 -2 8 -3 1033.70 99.5502 3 2 -8 3 1098.23 132.105 4 2 -8 3 1242.92 108.450 1 2 -8 4 6.84470 17.2021 1 -2 8 -4 73.7608 35.7415 3 2 -8 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4 -9 130.089 40.2435 3 2 -4 9 124.302 20.4485 2 -2 4 -10 713.008 93.6222 3 2 -4 10 618.500 104.603 4 2 -4 11 87.4451 42.1997 4 2 -4 12 114.350 51.3919 4 2 -4 13 1411.43 166.576 4 2 -4 14 788.106 125.484 4 2 -3 -14 29.8232 24.3761 5 2 -3 -13 1337.01 138.572 5 2 -3 -12 264.654 59.2631 5 2 -3 -11 1207.36 121.612 5 2 -3 -10-11.7684 25.9471 5 2 -3 -9 325.487 57.1578 5 2 -3 -8 4852.48 224.015 5 2 -3 -7 3938.18 188.403 5 2 -3 -6 422.876 57.8005 5 2 -3 -5 9341.37 221.449 4 2 -3 -5 10575.2 318.847 5 2 -3 -4 4188.66 129.222 4 2 -3 -4 4147.01 175.540 5 2 -3 -3 6103.37 184.414 4 2 -3 -3 6348.53 220.626 5 2 -3 -2 3531.89 148.780 5 2 -3 -2 3228.45 128.311 4 2 -3 -1 2756.49 124.078 4 2 -3 -1 2529.69 108.785 3 2 -3 0 1523.07 72.9347 3 2 -3 0 1632.78 99.4331 4 -2 3 -1 2582.00 98.4430 3 2 -3 1 2533.08 100.404 3 2 -3 1 2636.02 137.376 4 2 -3 2 2315.21 135.475 4 -2 3 -2 2295.14 92.4361 3 2 -3 2 2573.52 100.276 3 2 -3 3 9620.31 327.177 4 -2 3 -3 9220.62 255.906 3 2 -3 4-39.8729 32.2283 4 2 -3 4 12.4106 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46.2746 3 -2 -12 2 80.1482 35.7060 1 2 12 -1 248.453 67.9516 3 -2 -12 1 303.199 72.3794 1 2 12 0 778.861 118.395 3 -2 -12 0 494.637 89.7810 1 -2 -12 -1 854.501 123.305 1 -2 -12 -1 911.476 102.041 5 -2 -12 -2 141.274 53.2531 1 -2 -12 -2 157.859 43.3672 5 -2 -12 -3 372.319 85.5380 1 -2 -12 -3 458.047 68.6414 5 2 12 4 167.858 41.8643 2 2 12 5 33.4385 31.3798 2 2 12 6 1131.80 126.549 2 2 12 7 2521.32 197.259 2 2 12 8 691.841 107.444 2 -2 -13 3 407.602 82.5939 1 -2 -13 2 588.128 104.270 1 -2 -13 1 5.46352 34.0822 1 2 13 -1 176.004 73.6383 3 2 13 0 655.233 116.927 3 -2 -13 0 640.969 110.260 1 2 13 6 65.9037 43.7924 2 3 -11 -3 767.511 107.229 5 3 -11 -2 671.780 101.740 5 3 -11 -1 558.280 96.8037 4 3 -11 -1 449.631 80.9765 5 3 -11 0-2.74807 36.4286 5 3 -11 0-173.573 60.2402 4 3 -11 1 10.3411 27.2422 4 3 -11 2 224.566 75.5164 4 3 -10 -6 92.8761 41.8650 5 3 -10 -5-17.5997 30.6065 5 3 -10 -4 300.798 66.9280 5 3 -10 -3 1242.96 129.545 5 3 -10 -2 2587.67 194.230 4 3 -10 -2 2697.67 194.653 5 3 -10 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5 3 -8 -1 337.917 65.2628 4 3 -8 -1 269.623 59.0826 5 -3 8 0 4507.90 170.229 2 3 -8 0 4175.86 249.555 4 3 -8 1 5839.88 310.577 4 3 -8 2 2050.60 183.308 4 3 -8 3 1146.58 141.918 4 -3 8 -3 1098.70 101.212 3 3 -8 4 63.9696 43.2473 4 3 -8 4 19.9384 16.3216 1 -3 8 -4 25.0143 17.6147 3 -3 8 -5 779.899 83.4716 3 3 -8 5 516.106 103.158 4 3 -8 6 784.495 129.571 4 3 -8 7 30.6264 44.2135 4 3 -8 8 283.181 89.5935 4 3 -7 -11 417.028 78.2559 5 3 -7 -10 1154.79 128.662 5 3 -7 -9 39.1464 36.0598 5 3 -7 -8 3.72335 24.8309 5 3 -7 -7 32.4812 29.2656 5 3 -7 -6 1310.52 122.107 5 3 -7 -5 1785.86 113.046 4 3 -7 -5 1826.24 143.859 5 3 -7 -4 47.3189 30.7021 5 3 -7 -4 41.3972 25.1336 4 3 -7 -3 1993.95 145.247 5 3 -7 -3 1795.13 128.826 4 3 -7 -2 138.789 40.0565 5 3 -7 -2 128.520 40.7240 4 3 -7 -1 1375.92 125.278 4 3 -7 -1 1373.19 116.057 5 3 -7 0 202.331 52.2375 4 3 -7 1 66.0976 32.3909 4 3 -7 1 36.7945 21.1821 3 -3 7 -1 62.9560 16.3601 2 3 -7 2 7621.65 283.528 3 3 -7 2 7631.87 353.212 4 -3 7 -3 6272.27 247.728 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181.291 3 3 -6 3 4438.88 252.936 4 3 -6 4 4425.93 180.157 1 3 -6 4 4128.07 254.580 4 -3 6 -4 4063.96 178.130 3 3 -6 5 3074.27 140.723 1 -3 6 -5 3136.28 152.779 3 3 -6 5 3311.43 231.446 4 -3 6 -6 1218.08 95.6354 3 3 -6 6 1261.59 148.452 4 3 -6 6 1179.79 77.4521 1 3 -6 7 870.170 128.534 4 -3 6 -7 1064.48 93.6063 3 3 -6 8 4.16995 39.1030 4 -3 6 -8-23.7499 24.6751 3 3 -6 9 281.012 86.1433 4 -3 6 -9 369.427 60.7375 3 3 -6 10 985.635 149.106 4 3 -6 11 2027.60 215.796 4 3 -5 -12 53.2439 40.6067 5 3 -5 -11 731.385 101.308 5 3 -5 -10 4231.05 245.223 5 3 -5 -9 1060.99 113.222 5 3 -5 -8 1662.22 138.314 5 3 -5 -7 12540.0 434.588 5 3 -5 -6 164.870 43.7172 5 3 -5 -6 156.854 22.7735 4 3 -5 -5 522.663 67.9869 5 3 -5 -5 573.977 51.7553 4 3 -5 -4 464.436 51.4285 4 3 -5 -4 382.934 54.8175 5 3 -5 -3 1179.44 88.7877 4 3 -5 -3 1091.62 97.6610 5 3 -5 -3 1158.27 92.5455 3 3 -5 -2 1340.11 100.221 4 3 -5 -2 1403.71 110.192 5 3 -5 -1 3720.19 160.276 3 3 -5 -1 3789.13 187.270 4 3 -5 -1 3555.02 176.886 5 3 -5 0 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2425.82 174.504 4 8 1 3 2347.56 133.752 1 8 1 4 3557.69 161.721 1 8 1 4 3564.91 222.154 4 8 1 5 302.193 39.3352 1 8 1 5 319.383 66.5665 4 8 1 6 68.7659 42.5420 4 8 1 7 141.491 49.1882 4 8 1 8 29.8403 26.7487 4 8 1 9 400.207 85.3925 4 8 1 10 1666.04 171.133 4 8 1 11 211.178 68.3267 4 8 1 12 81.1262 48.2890 4 8 1 13 276.948 81.8848 4 8 1 14 714.487 121.691 4 8 2 -10 2791.91 207.975 5 8 2 -9 1112.07 124.808 5 8 2 -8 1544.42 139.788 5 8 2 -7 1511.29 135.091 5 8 2 -6 302.412 56.7137 5 8 2 -5 307.723 56.9699 5 8 2 -5 261.388 50.2877 4 8 2 -4 9392.36 370.056 4 8 2 -4 9687.70 341.392 5 8 2 -3-3.07111 21.8606 5 8 2 -3-17.5785 27.3586 3 8 2 -3-6.30196 30.3322 4 8 2 -2 11747.8 425.061 4 8 2 -2 10650.3 366.539 3 8 2 -2 12047.0 366.411 5 8 2 -1 3697.60 215.072 4 8 2 -1 3638.19 174.547 3 8 2 -1 3726.31 168.262 5 8 2 0 672.267 66.3436 3 8 2 0 650.216 88.0603 4 8 2 0 553.532 59.5547 5 8 2 1 12.9339 16.4106 5 8 2 1 3.94265 28.1942 4 8 2 1 21.7924 12.9499 3 8 2 2 1057.97 78.5900 5 8 2 2 1104.76 70.7602 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987.183 72.8464 5 8 3 1 28.9654 13.4503 5 8 3 1-3.81112 31.3952 4 8 3 1 24.6387 15.8626 3 8 3 2 1746.38 92.7948 5 8 3 2 1792.92 105.154 3 8 3 2 1812.94 148.272 4 8 3 3 19.0617 12.4821 5 8 3 3 5.29816 12.4890 3 8 3 3 33.7995 31.2337 4 -8 -3 -4 23.9774 12.0563 3 8 3 4 18.8587 12.9399 5 8 3 4 46.7894 25.2688 1 8 3 4 51.9078 32.3036 4 8 3 5 4197.49 242.194 4 -8 -3 -5 4297.28 164.588 3 8 3 5 4002.39 157.170 5 8 3 6 3255.63 213.701 4 -8 -3 -6 3461.00 148.958 3 8 3 6 3424.34 144.852 5 8 3 7 13979.5 509.999 4 8 3 8 844.049 110.940 4 8 3 9 4.38922 27.0951 4 8 3 10 29.7964 35.2394 4 8 3 11 338.663 74.9738 4 8 3 12 23.9469 27.5227 4 8 3 13 597.025 104.590 4 8 4 -11 349.474 77.8026 5 8 4 -10 108.960 45.6931 5 8 4 -9 162.260 49.8065 5 8 4 -8 974.733 109.409 5 8 4 -7 27.9102 22.4965 5 8 4 -7 27.4792 26.0103 3 8 4 -6 740.969 107.760 3 8 4 -6 925.223 96.2423 5 8 4 -5 5.35795 18.0210 5 8 4 -5 51.1832 23.3414 3 8 4 -4 750.004 93.9212 3 8 4 -4 828.011 80.2659 5 8 4 -3 950.593 108.955 4 8 4 -3 718.000 89.9634 3 8 4 -3 751.652 72.9388 5 -8 -4 2 4119.18 181.666 5 8 4 -2 3999.74 232.064 4 8 4 -2 3843.87 206.606 3 8 4 -2 4027.37 170.072 5 8 4 -1 13777.1 482.262 4 8 4 -1 12604.6 432.768 3 8 4 -1 14108.5 374.388 5 8 4 0 14600.0 514.348 4 8 4 0 14900.1 463.872 3 8 4 0 15602.1 391.261 5 8 4 1 6944.06 314.482 4 8 4 1 6629.91 259.007 3 8 4 1 6686.11 198.564 5 8 4 2-4.92223 9.07951 5 8 4 2-13.8460 34.5685 4 8 4 2-0.07737 16.6691 3 8 4 3 4725.60 195.719 3 8 4 3 4682.69 250.585 4 -8 -4 -3 4504.44 193.610 3 8 4 3 4365.56 138.893 5 8 4 4 99.2912 17.0808 5 -8 -4 -4 89.3966 25.4480 3 8 4 4 113.884 30.9875 3 8 4 4 87.5717 16.7444 5 8 4 4 36.2068 28.6383 4 8 4 5 2373.51 175.585 4 -8 -4 -5 2232.19 127.205 3 8 4 5 2317.40 94.3503 5 8 4 6 1644.72 147.580 4 -8 -4 -6 1766.92 113.930 3 8 4 6 1562.31 80.5750 5 8 4 7 4753.20 258.034 4 -8 -4 -7 4340.92 195.459 3 8 4 8 6101.22 307.292 4 -8 -4 -9 537.698 60.6311 1 8 4 9 413.583 77.0566 4 8 4 10 563.446 94.3563 4 8 4 11 1739.40 164.571 4 8 4 12 117.630 45.0974 4 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789.358 105.103 4 8 8 6 6217.90 314.297 4 -8 -8 -6 5642.55 297.189 1 -8 -8 -7 224.694 54.6345 1 8 8 7 150.385 52.3212 4 -8 -8 -8 41.8276 26.4681 1 8 8 8 46.7490 38.8456 4 -8 -8 -9-33.9286 32.0920 1 8 8 9-57.5202 47.7375 4 -8 -8 -10 328.846 66.7265 1 8 8 10 265.160 63.9117 4 -8 -8 -11 72.4759 36.2174 1 8 9 -6 1102.36 149.149 3 8 9 -5 560.018 103.233 3 8 9 -4 52.9228 38.0829 3 8 9 -3 3.40665 26.1838 3 8 9 -2 1515.97 156.156 3 8 9 -1 987.400 121.773 3 -8 -9 0 5095.95 288.745 1 8 9 0 4384.84 263.127 3 -8 -9 -1 866.165 117.357 1 8 9 1 671.849 98.3986 3 8 9 2 4416.24 265.547 3 -8 -9 -2 5219.70 293.601 1 8 9 3 1103.53 124.016 3 -8 -9 -3 1101.88 131.166 1 -8 -9 -4 43.0300 28.3022 1 8 9 4 69.2985 43.0502 3 -8 -9 -5 146.831 45.4158 1 -8 -9 -6 9.53037 25.3322 1 -8 -9 -7 194.344 59.1614 1 -8 -9 -8 2012.30 177.988 1 -8 -9 -9 219.844 61.4825 1 -8 -9 -10 205.078 60.5017 1 -8 -9 -11 60.9078 38.8453 1 8 10 -5 278.007 75.3308 3 8 10 -4 1957.03 196.891 3 8 10 -3 1059.60 140.134 3 8 10 -2 279.110 70.7922 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59.5090 36.8372 4 10 4 -3 447.813 76.0759 3 10 4 -3 439.631 60.6588 5 10 4 -3 401.090 79.0229 4 10 4 -2-0.90809 21.2096 3 10 4 -2 22.5947 20.5548 5 10 4 -2 13.4532 24.0744 4 10 4 -1 560.959 78.4938 3 10 4 -1 582.548 98.0290 4 10 4 -1 580.075 62.9434 5 10 4 0 246.249 64.7838 4 10 4 0 370.625 48.0234 5 10 4 0 326.278 54.8257 3 10 4 1 1359.19 145.825 4 10 4 1 1579.44 117.730 3 10 4 1 1364.66 87.4809 5 10 4 2 1056.02 93.2204 3 10 4 2 941.934 123.433 4 10 4 2 930.419 67.7002 5 10 4 3 1152.21 92.3315 3 10 4 3 1038.74 127.102 4 10 4 3 1034.99 69.1414 5 10 4 4 4053.46 260.777 4 10 4 5 4241.25 269.316 4 10 4 6 879.484 122.174 4 10 4 7 0.18576 35.2883 4 10 4 8 64.3738 37.4317 4 10 4 9 103.077 56.9551 4 10 4 10 144.627 56.5379 4 10 4 11 1718.75 183.314 4 10 4 12 404.671 93.2538 4 10 5 -9 1574.03 152.834 5 10 5 -8 2086.25 201.661 3 10 5 -8 2083.74 169.681 5 10 5 -7 524.034 77.9128 5 10 5 -7 473.176 93.5800 3 10 5 -6 1738.29 172.309 3 10 5 -6 2037.36 149.885 5 10 5 -5 151.877 43.3938 5 10 5 -5 51.6865 29.4917 3 10 5 -4 496.202 83.3293 3 10 5 -4 636.447 73.7323 5 10 5 -3 434.938 76.7795 3 10 5 -3 416.780 58.0044 5 10 5 -2 5336.81 307.547 4 10 5 -2 5391.12 280.078 3 10 5 -2 5479.27 212.787 5 10 5 -1 5028.47 294.781 4 10 5 -1 4248.29 238.654 3 10 5 -1 4852.92 186.510 5 10 5 0 94.2441 43.9844 4 10 5 0 30.8102 20.8819 3 10 5 1 1198.80 141.063 4 10 5 1 980.734 100.471 3 10 5 2 4187.44 213.039 3 10 5 2 4203.53 269.629 4 10 5 3 164.763 62.5090 4 10 5 3 191.807 41.6767 3 10 5 4 3451.06 187.325 3 10 5 4 3652.11 249.202 4 10 5 5 3261.72 235.398 4 10 5 6 4772.19 294.550 4 10 5 7 5753.72 327.168 4 10 5 8 471.771 92.1760 4 10 5 9 76.7990 44.9151 4 10 5 10 29.1913 30.1387 4 10 5 11 5.31305 30.2993 4 10 5 12 805.236 123.145 4 10 6 -7 1341.20 157.938 3 10 6 -6 101.879 46.6916 3 10 6 -5 1419.76 156.579 3 10 6 -4 52.4800 40.5851 3 10 6 -3 1068.71 126.444 3 10 6 -2 2464.45 188.394 3 10 6 -1 4723.50 288.026 4 10 6 -1 3972.93 238.909 3 10 6 0 3677.05 252.296 4 10 6 0 3101.29 202.258 3 10 6 1 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247.287 3 10 8 -4 484.473 91.6008 3 10 8 -3 563.654 98.4824 3 10 8 -2 316.580 75.2594 3 10 8 -1 727.260 105.688 3 10 8 0 37.5263 33.8369 3 10 8 1 360.319 74.8327 3 10 8 2 1765.26 160.203 3 10 8 3 3159.20 216.858 3 10 8 3 3969.77 274.093 4 10 8 4 816.222 108.155 3 10 8 4 1174.41 147.766 4 10 8 5 77.0425 49.6059 4 -10 -8 -6 126.786 46.6674 1 10 8 6 153.353 55.3747 4 -10 -8 -7-11.0505 21.9582 1 10 8 7 36.3484 36.4548 4 -10 -8 -8 70.4796 29.6005 1 10 8 8 93.2028 44.2648 4 -10 -8 -9 467.637 81.2485 1 10 8 9 580.246 104.720 4 10 8 10 1471.89 163.073 4 10 8 11 1437.69 160.058 4 10 9 -4-9.27701 33.8624 3 10 9 -3 1869.68 188.496 3 10 9 -2 949.133 130.450 3 10 9 -1 1263.79 144.407 3 10 9 0 169.917 55.9050 3 10 9 1 189.333 58.7745 3 10 9 2 564.856 95.4507 3 10 9 3 231.862 62.1367 3 10 9 4 1787.25 171.203 3 -10 -9 -4 2345.15 197.718 1 -10 -9 -5 1640.58 165.429 1 -10 -9 -6 926.529 123.366 1 10 9 6 925.249 134.806 4 -10 -9 -7 2.76204 29.2752 1 10 9 7 17.5022 39.5564 4 10 9 8 758.238 112.548 4 -10 -9 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711.736 83.8382 5 11 1 3 675.409 113.262 4 11 1 4 100.774 32.9269 5 11 1 4 80.2261 41.1985 4 11 1 5 180.318 44.6391 5 11 1 5 223.568 73.0480 4 11 1 6 136.397 60.3692 4 11 1 7 99.0430 45.8465 4 11 2 -7-19.1803 25.8565 5 11 2 -7 22.4884 21.5045 3 11 2 -6 122.597 46.6815 5 11 2 -6 59.5337 33.8023 3 11 2 -5 1039.03 127.340 4 11 2 -5 962.431 115.048 3 11 2 -5 729.000 95.7016 5 11 2 -4 1189.77 137.629 4 11 2 -4 1105.96 115.528 5 11 2 -3 923.272 122.822 4 11 2 -3 950.765 100.952 5 11 2 -2 454.025 68.8350 5 11 2 -2 370.092 82.5540 4 11 2 -1 995.388 133.076 4 11 2 -1 1064.14 101.820 5 11 2 0 3.69411 16.8622 5 11 2 0 32.9923 35.0566 4 11 2 1 100.579 28.3349 5 11 2 1 183.083 59.1843 4 11 2 2 3031.10 230.098 4 11 2 2 2711.33 157.833 5 11 2 3 796.040 80.7448 5 11 2 3 635.434 106.065 4 11 2 4 1352.19 107.611 5 11 2 4 1481.78 163.647 4 11 2 5 1110.79 143.216 4 11 2 6 417.021 92.7967 4 11 2 7 37.0986 46.8084 4 11 2 8 707.335 123.452 4 11 3 -8 206.492 56.5082 5 11 3 -7 704.134 108.260 3 11 3 -7 753.700 102.011 5 11 3 -6 649.421 92.3798 5 11 3 -6 558.707 93.3719 3 11 3 -5 919.282 116.085 3 11 3 -5 1002.16 108.888 5 11 3 -4 1028.39 128.744 4 11 3 -4 788.418 103.191 3 11 3 -4 893.838 96.8112 5 11 3 -3 164.593 47.1144 3 11 3 -3 166.146 42.5281 5 11 3 -3 102.999 49.6861 4 11 3 -2 143.042 38.9000 3 11 3 -2 218.262 46.5641 5 11 3 -2 261.938 65.2144 4 11 3 -1 1404.35 153.414 4 11 3 -1 1497.57 113.479 5 11 3 0 145.302 35.8911 5 11 3 0 11.3876 30.2892 4 11 3 1 108.400 28.9455 5 11 3 1 46.3376 39.1621 4 11 3 2 74.6726 46.5908 4 11 3 3 622.014 106.237 4 11 3 4 264.509 71.3811 4 11 3 5 1959.24 188.454 4 11 3 6 1599.53 171.993 4 11 3 7 175.661 66.1656 4 11 3 8 762.747 123.641 4 11 3 9 127.468 60.5770 4 11 4 -7-27.0431 37.1936 3 11 4 -6 90.2038 42.0995 3 11 4 -5 439.717 70.0980 5 11 4 -5 281.038 67.2259 3 11 4 -4-15.1777 26.1565 3 11 4 -4-23.3658 37.8440 4 11 4 -3 518.828 83.3688 3 11 4 -3 472.762 90.1841 4 11 4 -2 2276.56 200.491 4 11 4 -2 2216.75 170.069 3 11 4 -1 6889.55 362.342 4 11 4 -1 6519.91 294.098 3 11 4 0 1950.81 186.830 4 11 4 0 1801.43 137.227 3 11 4 1 47.0906 42.0424 4 11 4 2 14.7497 27.6212 4 11 4 3 1523.30 163.423 4 11 4 4 228.389 66.2969 4 11 4 5 540.386 99.5239 4 11 4 6 2619.55 223.157 4 11 4 7 329.056 82.1403 4 11 4 8 3735.01 271.590 4 11 4 9 440.283 94.0727 4 11 4 10-18.8870 46.5521 4 11 5 -7 2043.07 195.577 3 11 5 -6 369.015 79.5773 3 11 5 -5 86.6680 42.8110 3 11 5 -4 356.831 75.4527 3 11 5 -3 1156.75 148.820 4 11 5 -3 1085.33 125.189 3 11 5 -2-4.54965 20.1987 3 11 5 -2-37.5880 46.8939 4 11 5 -1 309.962 73.3191 4 11 5 -1 232.976 56.4278 3 11 5 0 3794.19 265.539 4 11 5 0 4018.92 223.972 3 11 5 1 2999.65 235.043 4 11 5 1 2835.25 177.825 3 11 5 2-21.5251 44.3027 4 11 5 2-11.0007 23.0413 3 11 5 3 924.793 129.448 4 11 5 4 5.21087 29.6286 4 11 5 5 1126.73 143.152 4 11 5 6 21.7811 29.9722 4 11 5 7 69.4977 44.4111 4 11 5 8 1661.97 180.070 4 11 5 9 174.473 60.3697 4 11 5 10 456.784 98.4267 4 11 6 -6 2201.50 204.179 3 11 6 -5 812.983 118.725 3 11 6 -4 446.661 87.5948 3 11 6 -3 154.200 51.6179 3 11 6 -2-10.6504 27.3603 3 11 6 -1 307.444 82.0205 4 11 6 -1 208.781 53.6730 3 11 6 0 539.996 103.980 4 11 6 0 641.321 91.6143 3 11 6 1 1131.11 142.453 4 11 6 1 903.950 103.437 3 11 6 2 434.218 95.0763 4 11 6 2 449.398 75.0792 3 11 6 3 503.366 99.0687 4 11 6 3 429.213 70.5822 3 11 6 4 1766.85 141.804 3 11 6 4 1842.59 183.888 4 11 6 5 40.5139 48.9800 4 11 6 6 214.193 66.9135 4 11 6 7 324.198 76.9189 4 11 6 8 1424.43 167.161 4 11 6 9 1474.88 170.173 4 11 6 10 998.318 142.657 4 11 7 -5 43.2726 30.9619 3 11 7 -4 3509.58 255.966 3 11 7 -3 201.539 54.6653 3 11 7 -2 866.837 118.478 3 11 7 -1 264.846 63.0591 3 11 7 0 18.6523 43.2979 4 11 7 0 36.7937 30.3951 3 11 7 1 488.146 99.4654 4 11 7 1 434.185 75.7550 3 11 7 2 376.152 89.1919 4 11 7 2 304.933 62.4550 3 11 7 3 3400.45 215.859 3 11 7 3 3949.04 276.163 4 11 7 4 946.075 111.579 3 11 7 4 1071.64 144.614 4 11 7 5 590.752 106.281 4 11 7 6-9.55831 28.5660 4 11 7 7 82.9969 52.2785 4 11 7 8 224.298 68.8666 4 11 7 9-26.0564 41.6799 4 11 7 10 1491.08 172.330 4 11 8 -4-167.218 60.0847 3 11 8 -3 1360.92 157.540 3 11 8 -2 2131.48 194.735 3 11 8 -1 844.548 116.980 3 11 8 0 9.66251 27.3226 3 11 8 1 163.708 53.0585 3 11 8 2 136.230 65.5583 4 11 8 2 114.197 45.3627 3 11 8 3 2581.96 197.181 3 11 8 3 3114.59 250.812 4 11 8 4 2297.91 187.690 3 11 8 4 2512.41 220.044 4 11 8 5 2399.68 219.641 4 11 8 6 2130.62 204.648 4 11 8 7 116.489 48.8310 4 11 8 8 237.159 71.9100 4 11 8 9 201.457 67.7525 4 11 8 10 180.823 55.1107 4 11 9 -3-56.0391 31.6220 3 11 9 -2 1006.86 136.547 3 11 9 -1 546.218 98.2992 3 11 9 0 878.262 120.447 3 11 9 1 5.12349 34.2917 3 11 9 2 597.525 100.633 3 11 9 3 93.9454 45.0112 3 11 9 4 103.352 48.8947 3 11 9 5 31.7004 32.0296 4 11 9 6 1120.09 152.069 4 11 9 7 3056.67 250.436 4 -11 -9 -8 1735.77 168.024 1 11 9 8 1545.23 174.292 4 11 9 9 15.9430 28.2146 4 11 10 -1-46.7721 50.0242 3 11 10 0 1010.78 137.840 3 11 10 1 1256.62 153.411 3 11 10 2 30.1924 25.1369 3 11 10 3 342.820 80.7798 3 11 10 4 562.021 102.652 3 -11 -10 -6 1247.82 150.978 1 -11 -10 -7 25.5717 28.2088 1 -11 -10 -8 892.358 129.786 1 11 11 4 763.881 127.846 3 12 -1 -2 290.551 65.2697 5 12 -1 -2 257.367 70.3172 4 12 -1 -1 13.8409 24.1100 5 12 -1 -1 6.38148 33.4976 4 12 -1 0 1361.12 162.896 4 12 -1 0 1669.82 152.888 5 12 -1 1 280.204 62.8406 5 12 -1 2 14.5873 28.2318 5 12 -1 3 51.8270 26.4386 5 12 -1 4-76.1529 35.8179 5 12 -1 5 436.016 85.7257 5 12 0 -4 781.199 107.814 5 12 0 -3 102.043 40.4699 5 12 0 -3 82.7299 43.2238 4 12 0 -2 230.706 59.5256 5 12 0 -2 182.531 61.0525 4 12 0 -1 104.361 41.8225 5 12 0 -1 46.2750 35.1546 4 12 0 0 1594.18 174.367 4 12 0 0 1277.61 127.742 5 12 0 1 816.481 125.993 4 12 0 1 867.050 103.556 5 12 0 2 1078.23 116.945 5 12 0 2 969.117 137.227 4 12 0 3 841.676 101.819 5 12 0 4 279.902 56.4683 5 12 1 -5 209.524 54.8781 5 12 1 -4 404.959 77.3993 5 12 1 -4 397.655 84.5646 4 12 1 -3 1580.98 168.406 4 12 1 -3 1589.64 145.661 5 12 1 -2 1644.58 173.213 4 12 1 -2 1431.23 133.546 5 12 1 -1 23.5710 17.1464 5 12 1 -1 77.7994 36.8577 4 12 1 0 1137.42 146.813 4 12 1 0 1131.05 112.858 5 12 1 1 9.20114 21.2322 5 12 1 1-11.2467 27.4804 4 12 1 2 251.539 65.8059 4 12 1 3 1188.29 151.324 4 12 1 4 602.145 109.966 4 12 2 -5-6.40340 26.9568 5 12 2 -5-28.1767 43.0167 4 12 2 -4 382.531 69.0584 5 12 2 -4 299.991 76.7497 4 12 2 -3 301.682 60.8343 5 12 2 -3 333.083 77.3350 4 12 2 -2 329.690 80.0751 4 12 2 -1 689.877 114.180 4 12 2 0 759.328 120.215 4 12 2 1 411.761 89.8079 4 12 2 2 342.443 84.1376 4 12 2 3 566.251 103.754 4 12 2 4-11.6255 32.5043 4 12 2 5 807.591 127.571 4 12 3 -4-19.5130 30.8207 4 12 3 -3 19.7125 26.9185 4 12 3 -2-11.1293 28.8330 4 12 3 -1 1106.90 145.256 4 12 3 0 3245.62 251.998 4 12 3 1 560.151 107.642 4 12 3 2 308.767 79.1646 4 12 3 3 246.023 73.8019 4 12 3 4 311.615 84.6131 4 12 3 5 71.6059 35.4505 4 12 3 6 1443.56 171.628 4 12 4 -4 241.942 75.0520 4 12 4 -3 6.04190 26.4309 4 12 4 -2 189.163 66.0494 4 12 4 -1 376.012 88.3738 4 12 4 0 477.857 96.5998 4 12 4 1 878.912 128.739 4 12 4 2 290.786 74.9308 4 12 4 3 22.8145 32.7815 4 12 4 4 737.631 121.233 4 12 4 5 1012.56 141.891 4 12 4 6-22.1566 40.3935 4 12 5 -5 716.832 109.895 3 12 5 -4 341.070 74.1135 3 12 5 -3 177.857 64.2291 4 12 5 -2 195.595 66.5835 4 12 5 -1-6.58819 34.2547 4 12 5 0 992.573 142.002 4 12 5 1 185.615 67.0595 4 12 5 2 1286.81 158.016 4 12 5 3 164.916 62.3243 4 12 5 4 487.130 102.084 4 12 5 5 89.8914 43.1359 4 12 5 6-14.8713 33.3349 4 12 6 -5 226.930 67.7413 3 12 6 -4 1040.94 133.606 3 12 6 -3 1123.34 133.116 3 12 6 -2 1051.54 129.569 3 12 6 -1 204.467 70.0387 4 12 6 -1 131.810 46.8049 3 12 6 0 36.6484 39.2097 4 12 6 1 86.5176 47.7576 4 12 6 2 170.387 63.0265 4 12 6 3 143.564 55.9787 4 12 6 4 3433.32 267.194 4 12 6 5 1897.98 195.817 4 12 6 6 168.536 62.4192 4 12 7 -4 1171.89 147.322 3 12 7 -3 437.666 88.3233 3 12 7 -2 3501.89 245.620 3 12 7 -1 2735.65 209.450 3 12 7 0 57.9980 46.6541 4 12 7 0-22.5638 34.2628 3 12 7 1-0.23244 31.7696 4 12 7 1-14.2319 25.7225 3 12 7 2 224.253 71.5275 4 12 7 3 1067.91 147.316 4 12 7 4 685.132 121.256 4 12 7 5 1439.15 171.588 4 12 8 -3 117.006 55.9315 3 12 8 -2 51.5161 28.9749 3 12 8 -1 741.217 115.186 3 12 8 0 1935.54 177.097 3 12 8 1 706.560 109.120 3 12 8 2 563.971 93.0392 3 12 8 3 184.303 56.3517 3 12 9 -1-0.20646 28.5351 3 12 9 0 355.592 88.0020 3 12 9 1 308.026 76.3839 3 12 9 2 179.002 57.3593 3 12 9 3 39.8946 31.3909 3 12 9 4 185.961 56.7741 3 12 10 1 41.1235 35.9930 3 12 10 2 161.930 50.5241 3 12 10 3 702.102 115.224 3 12 10 4 337.197 86.6976 3 0 0 0 0.00 0.00 0 TITL exp_5096-ms in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 10.036315 10.186695 11.990204 83.0777 82.0323 70.0152 ZERR 5.00 0.000488 0.000567 0.000621 0.0045 0.0042 0.0047 LATT 1 SFAC C H N O UNIT 55.00 50.00 5.00 5.00 TREF HKLF 4 END ; _shelx_hkl_checksum 79776 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 1.0000 0.5000 1.0000 0.01548(12) Uani 1 2 d S . P . . N1A N 0.60749(19) 0.7687(2) 0.92316(15) 0.0180(4) Uani 1 1 d D . . . . H1A H 0.5210(13) 0.785(3) 0.913(2) 0.027 Uiso 1 1 d D U . . . C2A C 0.6982(2) 0.6449(2) 0.95736(18) 0.0183(4) Uani 1 1 d . . . . . H2A H 0.6755 0.5609 0.9733 0.022 Uiso 1 1 calc R U . . . N3A N 0.82432(19) 0.65544(19) 0.96611(15) 0.0170(4) Uani 1 1 d . . . . . C4A C 0.8111(2) 0.7942(2) 0.93622(18) 0.0169(4) Uani 1 1 d . . . . . H4A H 0.8847 0.8333 0.9350 0.020 Uiso 1 1 calc R U . . . C5A C 0.6764(2) 0.8670(2) 0.90860(17) 0.0166(4) Uani 1 1 d . . . . . C6A C 0.6084(2) 1.0129(2) 0.86708(17) 0.0169(4) Uani 1 1 d . . . . . C7A C 0.4766(2) 1.0548(3) 0.8247(2) 0.0231(5) Uani 1 1 d . . . . . H7A H 0.4300 0.9883 0.8229 0.028 Uiso 1 1 calc R U . . . C8A C 0.4128(3) 1.1928(3) 0.7853(2) 0.0269(5) Uani 1 1 d . . . . . H8A H 0.3225 1.2203 0.7571 0.032 Uiso 1 1 calc R U . . . C9A C 0.4799(3) 1.2909(3) 0.7865(2) 0.0261(5) Uani 1 1 d . . . . . H9A H 0.4359 1.3855 0.7595 0.031 Uiso 1 1 calc R U . . . C10A C 0.6115(3) 1.2498(3) 0.8277(2) 0.0251(5) Uani 1 1 d . . . . . H10A H 0.6583 1.3165 0.8282 0.030 Uiso 1 1 calc R U . . . C11A C 0.6758(2) 1.1119(2) 0.86818(19) 0.0208(5) Uani 1 1 d . . . . . H11A H 0.7658 1.0849 0.8967 0.025 Uiso 1 1 calc R U . . . N1B N 0.9876(2) 0.6772(2) 1.29786(16) 0.0198(4) Uani 1 1 d D . . . . H1B H 1.016(3) 0.726(3) 1.337(2) 0.030 Uiso 1 1 d D U . . . N3B N 0.98404(19) 0.56610(19) 1.15271(15) 0.0166(4) Uani 1 1 d . . . . . C2B C 1.0324(2) 0.6575(2) 1.18829(19) 0.0209(5) Uani 1 1 d . . . . . H2B H 1.0910 0.7032 1.1425 0.025 Uiso 1 1 calc R U . . . C4B C 0.9050(2) 0.5250(2) 1.24494(18) 0.0163(4) Uani 1 1 d . . . . . H4B H 0.8573 0.4588 1.2451 0.020 Uiso 1 1 calc R U . . . C5B C 0.9052(2) 0.5935(2) 1.33614(18) 0.0159(4) Uani 1 1 d . . . . . C6B C 0.8283(2) 0.5926(2) 1.44915(18) 0.0166(4) Uani 1 1 d . . . . . C7B C 0.8361(2) 0.6741(3) 1.53131(19) 0.0224(5) Uani 1 1 d . . . . . H7B H 0.8962 0.7301 1.5158 0.027 Uiso 1 1 calc R U . . . C8B C 0.7567(3) 0.6743(3) 1.6363(2) 0.0253(5) Uani 1 1 d . . . . . H8B H 0.7638 0.7296 1.6922 0.030 Uiso 1 1 calc R U . . . C9B C 0.6678(3) 0.5947(3) 1.6594(2) 0.0252(5) Uani 1 1 d . . . . . H9B H 0.6122 0.5965 1.7305 0.030 Uiso 1 1 calc R U . . . C10B C 0.6600(3) 0.5123(3) 1.5785(2) 0.0316(6) Uani 1 1 d . . . . . H10B H 0.6001 0.4561 1.5946 0.038 Uiso 1 1 calc R U . . . C11B C 0.7393(3) 0.5113(3) 1.4741(2) 0.0289(6) Uani 1 1 d . . . . . H11B H 0.7330 0.4546 1.4190 0.035 Uiso 1 1 calc R U . . . Cl Cl 0.72729(6) 0.29022(6) 1.13303(5) 0.02421(15) Uani 1 1 d . . . . . O1 O 0.84558(17) 0.32499(18) 1.06948(14) 0.0255(4) Uani 1 1 d . . . . . O2 O 0.71998(19) 0.31419(19) 1.24939(14) 0.0290(4) Uani 1 1 d . . . . . O3 O 0.7446(3) 0.1466(2) 1.12386(18) 0.0590(7) Uani 1 1 d . . . . . O4 O 0.5982(2) 0.3768(3) 1.08721(17) 0.0452(6) Uani 1 1 d . . . . . C12 C 0.9753(3) -0.0701(3) 0.6799(2) 0.0310(6) Uani 1 1 d . . . . . H12A H 1.0431 -0.1357 0.6286 0.046 Uiso 1 1 calc R U . . . H12B H 0.9179 -0.1184 0.7299 0.046 Uiso 1 1 calc R U . . . H12C H 1.0276 -0.0346 0.7254 0.046 Uiso 1 1 calc R U . . . C13 C 0.8799(3) 0.0494(3) 0.61274(19) 0.0237(5) Uani 1 1 d . . . . . C14 C 0.6787(3) 0.1169(3) 0.5061(2) 0.0280(5) Uani 1 1 d . . . . . H14A H 0.7165 0.1920 0.4715 0.034 Uiso 1 1 calc R U . . . H14B H 0.5908 0.1594 0.5561 0.034 Uiso 1 1 calc R U . . . C15 C 0.6465(3) 0.0450(3) 0.4156(2) 0.0314(6) Uani 1 1 d . . . . . H15A H 0.7310 0.0137 0.3611 0.047 Uiso 1 1 calc R U . . . H15B H 0.5672 0.1106 0.3768 0.047 Uiso 1 1 calc R U . . . H15C H 0.6203 -0.0362 0.4501 0.047 Uiso 1 1 calc R U . . . O5 O 0.8893(2) 0.1657(2) 0.59590(15) 0.0315(4) Uani 1 1 d . . . . . O6 O 0.78386(18) 0.01200(18) 0.57048(15) 0.0275(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu 0.0173(2) 0.0191(2) 0.00949(19) -0.00302(14) 0.00155(14) -0.00581(15) N1A 0.0153(9) 0.0252(10) 0.0151(9) -0.0041(8) 0.0016(7) -0.0092(8) C2A 0.0211(11) 0.0208(11) 0.0144(10) -0.0032(9) 0.0019(9) -0.0097(9) N3A 0.0194(9) 0.0218(9) 0.0108(9) -0.0020(7) 0.0017(7) -0.0090(8) C4A 0.0169(10) 0.0211(11) 0.0139(10) -0.0025(8) 0.0010(8) -0.0083(9) C5A 0.0172(10) 0.0227(11) 0.0110(10) -0.0051(8) 0.0035(8) -0.0087(9) C6A 0.0170(10) 0.0216(11) 0.0102(10) -0.0037(8) 0.0049(8) -0.0057(9) C7A 0.0234(11) 0.0256(12) 0.0196(11) -0.0029(9) -0.0019(9) -0.0071(10) C8A 0.0224(12) 0.0312(13) 0.0218(12) -0.0020(10) -0.0033(10) -0.0016(10) C9A 0.0284(12) 0.0215(11) 0.0197(12) -0.0004(9) 0.0058(10) -0.0007(10) C10A 0.0281(12) 0.0228(11) 0.0235(12) -0.0035(10) 0.0058(10) -0.0099(10) C11A 0.0174(10) 0.0257(11) 0.0185(11) -0.0033(9) 0.0034(9) -0.0077(9) N1B 0.0237(10) 0.0250(10) 0.0149(9) -0.0062(8) 0.0017(8) -0.0133(8) N3B 0.0159(8) 0.0204(9) 0.0127(9) -0.0025(7) 0.0009(7) -0.0053(7) C2B 0.0237(11) 0.0254(12) 0.0159(11) -0.0033(9) 0.0026(9) -0.0123(10) C4B 0.0175(10) 0.0187(10) 0.0132(10) -0.0014(8) 0.0004(8) -0.0073(8) C5B 0.0166(10) 0.0163(10) 0.0140(10) -0.0012(8) 0.0002(8) -0.0052(8) C6B 0.0170(10) 0.0187(10) 0.0126(10) -0.0009(8) -0.0008(8) -0.0045(8) C7B 0.0239(11) 0.0286(12) 0.0178(11) -0.0078(10) 0.0031(9) -0.0129(10) C8B 0.0289(12) 0.0314(13) 0.0167(11) -0.0105(10) 0.0042(10) -0.0112(11) C9B 0.0274(12) 0.0329(13) 0.0136(11) -0.0033(10) 0.0064(9) -0.0104(10) C10B 0.0421(15) 0.0391(15) 0.0217(12) -0.0046(11) 0.0066(11) -0.0270(13) C11B 0.0422(15) 0.0348(14) 0.0183(12) -0.0082(10) 0.0058(11) -0.0254(12) Cl 0.0354(3) 0.0313(3) 0.0150(3) -0.0008(2) -0.0007(2) -0.0237(3) O1 0.0230(8) 0.0319(9) 0.0218(9) -0.0027(7) 0.0060(7) -0.0123(7) O2 0.0403(10) 0.0394(10) 0.0152(8) -0.0046(7) 0.0017(7) -0.0244(9) O3 0.128(2) 0.0410(12) 0.0282(11) -0.0047(9) -0.0021(13) -0.0560(14) O4 0.0302(10) 0.0832(16) 0.0330(11) 0.0107(11) -0.0089(9) -0.0353(11) C12 0.0309(13) 0.0466(16) 0.0203(12) -0.0030(11) 0.0010(10) -0.0203(12) C13 0.0263(12) 0.0353(13) 0.0141(11) -0.0088(10) 0.0073(9) -0.0171(11) C14 0.0281(13) 0.0293(13) 0.0287(13) -0.0058(11) -0.0007(10) -0.0120(11) C15 0.0306(13) 0.0415(15) 0.0265(13) -0.0019(11) -0.0034(11) -0.0175(12) O5 0.0399(10) 0.0379(10) 0.0273(10) -0.0060(8) -0.0009(8) -0.0260(9) O6 0.0308(9) 0.0298(9) 0.0279(9) -0.0022(7) -0.0060(7) -0.0167(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3A Cu N3A 180.0 2_767 . ? N3A Cu N3B 89.86(7) 2_767 . ? N3A Cu N3B 90.14(7) . . ? N3A Cu N3B 90.14(7) 2_767 2_767 ? N3A Cu N3B 89.86(7) . 2_767 ? N3B Cu N3B 180.0 . 2_767 ? C2A N1A C5A 108.90(18) . . ? C2A N1A H1A 125.9(19) . . ? C5A N1A H1A 125.2(19) . . ? N3A C2A N1A 110.64(19) . . ? N3A C2A H2A 124.7 . . ? N1A C2A H2A 124.7 . . ? C2A N3A C4A 105.86(18) . . ? C2A N3A Cu 126.68(15) . . ? C4A N3A Cu 127.20(14) . . ? C5A C4A N3A 109.99(19) . . ? C5A C4A H4A 125.0 . . ? N3A C4A H4A 125.0 . . ? C4A C5A N1A 104.61(19) . . ? C4A C5A C6A 132.5(2) . . ? N1A C5A C6A 122.88(19) . . ? C7A C6A C11A 118.9(2) . . ? C7A C6A C5A 120.7(2) . . ? C11A C6A C5A 120.4(2) . . ? C8A C7A C6A 120.6(2) . . ? C8A C7A H7A 119.7 . . ? C6A C7A H7A 119.7 . . ? C7A C8A C9A 120.4(2) . . ? C7A C8A H8A 119.8 . . ? C9A C8A H8A 119.8 . . ? C10A C9A C8A 119.4(2) . . ? C10A C9A H9A 120.3 . . ? C8A C9A H9A 120.3 . . ? C9A C10A C11A 120.6(2) . . ? C9A C10A H10A 119.7 . . ? C11A C10A H10A 119.7 . . ? C10A C11A C6A 120.2(2) . . ? C10A C11A H11A 119.9 . . ? C6A C11A H11A 119.9 . . ? C2B N1B C5B 108.05(18) . . ? C2B N1B H1B 124(2) . . ? C5B N1B H1B 128(2) . . ? C2B N3B C4B 105.76(18) . . ? C2B N3B Cu 131.48(15) . . ? C4B N3B Cu 122.63(14) . . ? N3B C2B N1B 111.1(2) . . ? N3B C2B H2B 124.5 . . ? N1B C2B H2B 124.5 . . ? C5B C4B N3B 109.98(19) . . ? C5B C4B H4B 125.0 . . ? N3B C4B H4B 125.0 . . ? C4B C5B N1B 105.11(18) . . ? C4B C5B C6B 130.0(2) . . ? N1B C5B C6B 124.73(19) . . ? C7B C6B C11B 118.5(2) . . ? C7B C6B C5B 122.5(2) . . ? C11B C6B C5B 118.96(19) . . ? C6B C7B C8B 120.6(2) . . ? C6B C7B H7B 119.7 . . ? C8B C7B H7B 119.7 . . ? C9B C8B C7B 120.3(2) . . ? C9B C8B H8B 119.9 . . ? C7B C8B H8B 119.9 . . ? C8B C9B C10B 119.6(2) . . ? C8B C9B H9B 120.2 . . ? C10B C9B H9B 120.2 . . ? C9B C10B C11B 120.3(2) . . ? C9B C10B H10B 119.9 . . ? C11B C10B H10B 119.9 . . ? C10B C11B C6B 120.7(2) . . ? C10B C11B H11B 119.6 . . ? C6B C11B H11B 119.6 . . ? O3 Cl O2 109.59(11) . . ? O3 Cl O4 108.88(15) . . ? O2 Cl O4 109.89(12) . . ? O3 Cl O1 110.03(13) . . ? O2 Cl O1 109.74(10) . . ? O4 Cl O1 108.70(11) . . ? C13 C12 H12A 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C13 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O5 C13 O6 123.4(2) . . ? O5 C13 C12 125.0(2) . . ? O6 C13 C12 111.6(2) . . ? O6 C14 C15 107.7(2) . . ? O6 C14 H14A 110.2 . . ? C15 C14 H14A 110.2 . . ? O6 C14 H14B 110.2 . . ? C15 C14 H14B 110.2 . . ? H14A C14 H14B 108.5 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 O6 C14 118.99(19) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu N3A 1.9790(18) 2_767 ? Cu N3A 1.9790(18) . ? Cu N3B 1.9934(17) . ? Cu N3B 1.9934(17) 2_767 ? N1A C2A 1.334(3) . ? N1A C5A 1.382(3) . ? N1A H1A 0.848(10) . ? C2A N3A 1.325(3) . ? C2A H2A 0.9500 . ? N3A C4A 1.381(3) . ? C4A C5A 1.366(3) . ? C4A H4A 0.9500 . ? C5A C6A 1.464(3) . ? C6A C7A 1.392(3) . ? C6A C11A 1.395(3) . ? C7A C8A 1.385(3) . ? C7A H7A 0.9500 . ? C8A C9A 1.385(4) . ? C8A H8A 0.9500 . ? C9A C10A 1.384(4) . ? C9A H9A 0.9500 . ? C10A C11A 1.389(3) . ? C10A H10A 0.9500 . ? C11A H11A 0.9500 . ? N1B C2B 1.344(3) . ? N1B C5B 1.380(3) . ? N1B H1B 0.857(10) . ? N3B C2B 1.321(3) . ? N3B C4B 1.378(3) . ? C2B H2B 0.9500 . ? C4B C5B 1.367(3) . ? C4B H4B 0.9500 . ? C5B C6B 1.464(3) . ? C6B C7B 1.389(3) . ? C6B C11B 1.395(3) . ? C7B C8B 1.393(3) . ? C7B H7B 0.9500 . ? C8B C9B 1.379(3) . ? C8B H8B 0.9500 . ? C9B C10B 1.384(3) . ? C9B H9B 0.9500 . ? C10B C11B 1.386(3) . ? C10B H10B 0.9500 . ? C11B H11B 0.9500 . ? Cl O3 1.429(2) . ? Cl O2 1.4329(17) . ? Cl O4 1.434(2) . ? Cl O1 1.4446(16) . ? C12 C13 1.493(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 O5 1.211(3) . ? C13 O6 1.328(3) . ? C14 O6 1.452(3) . ? C14 C15 1.506(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? _cod_database_fobs_code 2023232